#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/10/7101091.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7101091
loop_
_publ_author_name
'F. Christopher Pigge'
'Venu R. Vangala'
'Dale C.Swenson'
_publ_section_title
;
Relative importance of X...O=C versus X...X halogen bonding
as structural determinants in 4-halotriaroylbenzenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b603110b
_journal_year                    2006
_chemical_formula_moiety         'C27 H15 F3 O3'
_chemical_formula_sum            'C27 H15 F3 O3'
_chemical_formula_weight         444.39
_chemical_melting_point          457.77
_chemical_name_common            1,3,5-tris(4-Fluorobenzoyl)benzene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.174(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.757(2)
_cell_length_b                   8.7286(9)
_cell_length_c                   10.5930(11)
_cell_measurement_temperature    190(2)
_cell_volume                     2064.3(4)
_diffrn_ambient_temperature      190(2)
_exptl_crystal_density_diffrn    1.430
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7101091
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.36737(4) 0.64085(11) 0.39831(9) 0.0335(2) Uani 1 1 d . . .
O2 O 0.36206(4) 0.52691(12) 0.99526(9) 0.0347(2) Uani 1 1 d . . .
O3 O 0.19454(5) 0.28573(13) 0.40442(10) 0.0423(3) Uani 1 1 d . . .
F1 F 0.62768(4) 0.69626(11) 0.72276(10) 0.0507(3) Uani 1 1 d . . .
F2 F 0.11100(4) 0.64715(13) 1.14414(10) 0.0571(3) Uani 1 1 d . . .
F3 F -0.02977(5) 0.34629(19) 0.66248(14) 0.0888(4) Uani 1 1 d . . .
C1 C 0.29010(6) 0.47414(15) 0.52106(13) 0.0265(3) Uani 1 1 d . . .
H1 H 0.2857 0.4581 0.4310 0.032 Uiso 1 1 calc R . .
C2 C 0.34118(6) 0.54807(14) 0.58783(12) 0.0251(3) Uani 1 1 d . . .
C3 C 0.34738(6) 0.57117(15) 0.72025(13) 0.0260(3) Uani 1 1 d . . .
H3 H 0.3817 0.6225 0.7664 0.031 Uiso 1 1 calc R . .
C4 C 0.30344(6) 0.51930(15) 0.78482(12) 0.0246(3) Uani 1 1 d . . .
C5 C 0.25290(6) 0.44498(14) 0.71715(13) 0.0258(3) Uani 1 1 d . . .
H5 H 0.2232 0.4085 0.7616 0.031 Uiso 1 1 calc R . .
C6 C 0.24553(6) 0.42369(15) 0.58406(12) 0.0254(3) Uani 1 1 d . . .
C7 C 0.38494(6) 0.60961(15) 0.51154(12) 0.0256(3) Uani 1 1 d . . .
C8 C 0.31244(6) 0.53907(15) 0.92794(12) 0.0259(3) Uani 1 1 d . . .
C9 C 0.19120(6) 0.34807(16) 0.50588(13) 0.0288(3) Uani 1 1 d . . .
C10 C 0.44905(6) 0.63273(15) 0.57379(12) 0.0255(3) Uani 1 1 d . . .
C11 C 0.48174(6) 0.74459(16) 0.52333(13) 0.0306(3) Uani 1 1 d . . .
H11 H 0.4625 0.8060 0.4533 0.037 Uiso 1 1 calc R . .
C12 C 0.54173(6) 0.76696(17) 0.57402(15) 0.0343(3) Uani 1 1 d . . .
H12 H 0.5639 0.8441 0.5406 0.041 Uiso 1 1 calc R . .
C13 C 0.56852(6) 0.67493(17) 0.67395(14) 0.0327(3) Uani 1 1 d . . .
C14 C 0.53869(6) 0.56148(16) 0.72598(14) 0.0336(3) Uani 1 1 d . . .
H14 H 0.5587 0.4990 0.7944 0.040 Uiso 1 1 calc R . .
C15 C 0.47823(6) 0.54153(16) 0.67485(13) 0.0293(3) Uani 1 1 d . . .
H15 H 0.4564 0.4645 0.7093 0.035 Uiso 1 1 calc R . .
C16 C 0.25883(6) 0.57125(15) 0.98532(12) 0.0255(3) Uani 1 1 d . . .
C17 C 0.25627(6) 0.51252(18) 1.10641(13) 0.0326(3) Uani 1 1 d . . .
H17 H 0.2891 0.4559 1.1528 0.039 Uiso 1 1 calc R . .
C18 C 0.20615(7) 0.53632(18) 1.15932(14) 0.0375(4) Uani 1 1 d . . .
H18 H 0.2033 0.4935 1.2404 0.045 Uiso 1 1 calc R . .
C19 C 0.16045(7) 0.62380(18) 1.09136(15) 0.0368(3) Uani 1 1 d . . .
C20 C 0.16181(7) 0.68789(18) 0.97422(15) 0.0376(4) Uani 1 1 d . . .
H20 H 0.1298 0.7499 0.9313 0.045 Uiso 1 1 calc R . .
C21 C 0.21165(6) 0.65916(16) 0.92029(13) 0.0308(3) Uani 1 1 d . . .
H21 H 0.2135 0.7000 0.8380 0.037 Uiso 1 1 calc R . .
C22 C 0.13280(6) 0.35143(16) 0.55059(13) 0.0301(3) Uani 1 1 d . . .
C23 C 0.11693(6) 0.46790(18) 0.62656(14) 0.0348(3) Uani 1 1 d . . .
H23 H 0.1443 0.5490 0.6536 0.042 Uiso 1 1 calc R . .
C24 C 0.06171(7) 0.4680(2) 0.66369(16) 0.0454(4) Uani 1 1 d . . .
H24 H 0.0507 0.5481 0.7153 0.055 Uiso 1 1 calc R . .
C25 C 0.02373(7) 0.3491(2) 0.62349(19) 0.0540(5) Uani 1 1 d . . .
C26 C 0.03674(8) 0.2340(2) 0.5459(2) 0.0605(5) Uani 1 1 d . . .
H26 H 0.0087 0.1544 0.5184 0.073 Uiso 1 1 calc R . .
C27 C 0.09144(7) 0.23562(19) 0.50839(17) 0.0444(4) Uani 1 1 d . . .
H27 H 0.1010 0.1574 0.4534 0.053 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.2194(16) . ?
O2 C8 1.2176(15) . ?
O3 C9 1.2200(17) . ?
F1 C13 1.3582(15) . ?
F2 C19 1.3652(17) . ?
F3 C25 1.3597(19) . ?
C1 C6 1.3894(18) . ?
C1 C2 1.3962(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.3970(18) . ?
C2 C7 1.4985(18) . ?
C3 C4 1.3921(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3920(18) . ?
C4 C8 1.4999(18) . ?
C5 C6 1.3995(18) . ?
C5 H5 0.9500 . ?
C6 C9 1.5011(18) . ?
C7 C10 1.4937(18) . ?
C8 C16 1.4914(18) . ?
C9 C22 1.4952(19) . ?
C10 C15 1.3947(19) . ?
C10 C11 1.3953(19) . ?
C11 C12 1.3806(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(2) . ?
C14 C15 1.3887(19) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.3891(19) . ?
C16 C17 1.3931(19) . ?
C17 C18 1.381(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(2) . ?
C20 C21 1.388(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.387(2) . ?
C22 C27 1.394(2) . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(3) . ?
C26 C27 1.378(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 2550624
